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393-39-5 molecular structure
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4-fluoro-2-(trifluoromethyl)aniline

ChemBase ID: 6902
Molecular Formular: C7H5F4N
Molecular Mass: 179.1149128
Monoisotopic Mass: 179.03581205
SMILES and InChIs

SMILES:
c1(c(ccc(c1)F)N)C(F)(F)F
Canonical SMILES:
Fc1ccc(c(c1)C(F)(F)F)N
InChI:
InChI=1S/C7H5F4N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
InChIKey:
LRCQLCWUUBSUOY-UHFFFAOYSA-N

Cite this record

CBID:6902 http://www.chembase.cn/molecule-6902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-2-(trifluoromethyl)aniline
IUPAC Traditional name
4-fluoro-2-(trifluoromethyl)aniline
Synonyms
2-Amino-5-fluorobenzotrifluoride
2-Amino-5-fluorobenzotrifluoride
α,α,α,4-Tetrafluoro-o-toluidine
4-Fluoro-2-(trifluoromethyl)aniline
4-Fluoro-2-(trifluoromethyl)aniline
4-Fluoro-2-(trifluoromethyl)aniline
2-Amino-5-fluorobenzotrifluoride 98%
2-氨基-5-氟三氟甲苯
5-氟-2-氨基三氟甲苯
4-氟-2-三氟甲基苯胺
2-氨基-5-氟三氟甲苯
CAS Number
393-39-5
EC Number
206-886-7
MDL Number
MFCD00007831
Beilstein Number
2098758
PubChem SID
24853031
160970209
PubChem CID
67853

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.164789  LogD (pH = 7.4) 2.1648693 
Log P 2.1648703  Molar Refractivity 36.9485 cm3
Polarizability 12.584154 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-30°C expand Show data source
Boiling Point
70-71°C/18mm expand Show data source
70-72 °C/17.5 mmHg(lit.) expand Show data source
70-72°C/17.5mm expand Show data source
70-72°C/18mm expand Show data source
Flash Point
161.6 °F expand Show data source
72 °C expand Show data source
72°C expand Show data source
72°C(161°F) expand Show data source
Density
1.38 expand Show data source
1.38 g/mL at 25 °C(lit.) expand Show data source
1.380 expand Show data source
Refractive Index
1.463 expand Show data source
1.4630 expand Show data source
1.4640 expand Show data source
n20/D 1.464(lit.) expand Show data source
Hydrophobicity(logP)
2.529 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
TOXIC expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
20/21/22-36/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H311-H302-H332-H315-H319-H227 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
99% expand Show data source
Linear Formula
FC6H3(CF3)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 217751 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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